CID 3055498

72536-01-7

Structural Information

Molecular Formula
C19H28O3
SMILES
CC1=C(C(=O)C(=C(C1=O)C)CCC(C)(CCC=C(C)C)O)C
InChI
InChI=1S/C19H28O3/c1-12(2)8-7-10-19(6,22)11-9-16-15(5)17(20)13(3)14(4)18(16)21/h8,22H,7,9-11H2,1-6H3
InChIKey
XBCVZPHYCOXGAQ-UHFFFAOYSA-N
Compound name
2-(3-hydroxy-3,7-dimethyloct-6-enyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

304.20386 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.21114 171.9
[M+Na]+ 327.19308 179.3
[M-H]- 303.19658 174.3
[M+NH4]+ 322.23768 187.5
[M+K]+ 343.16702 175.4
[M+H-H2O]+ 287.20112 166.8
[M+HCOO]- 349.20206 188.9
[M+CH3COO]- 363.21771 209.4
[M+Na-2H]- 325.17853 170.1
[M]+ 304.20331 175.3
[M]- 304.20441 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe